Related papers: Charge storage in oxygen deficient phases of TiO$_…
In band theory of solids, degeneracies manifest themselves as point, line, and surface objects. The topological nature of band degeneracies has recently been appreciated since the recognition of gapless topological quantum phases of matter.…
The metastable 1$T'$ phase of layered transition metal dichalcogenides has recently attracted considerable interest due to electronic properties, possible topological electronic phases and catalytic activity. We report a comprehensive…
Close-packed chalcogenide spinels, such as MgSc$_2$Se$_4$, MgIn$_2$S$_4$ and MgSc$_2$S$_4$, show potential as solid electrolytes in Mg batteries, but are affected by non-negligible electronic conductivity, which contributes to…
We show that the existence of an intermediate phase between the Fermi liquid and the Wigner crystal phases is a generic property of the two-dimensional pure electron liqd in MOSFET's at zero temperature. The physical reason for the…
Defects are crucial in determining a variety of material properties especially in low dimensions. In this work, we study point defects in monolayer alpha-phase Ruthenium (III) chloride (alpha-RuCl3), a promising candidate to realize quantum…
We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is…
MOSFETs based on wide band-gap semiconductors are suitable for operations at high temperature, at which additional atomic-scale processes that are benign at lower temperatures can get activated which results in device degradation. Recently…
With an ongoing discussion on the oxygen diffusion along crystal defects remaining, it is difficult to study this phenomenon in Al containing intermetallic materials due to its rapid and passivating oxide formation. We report here the…
Li$_{4}$BN$_{3}$H$_{10}$ is of great interest for hydrogen storage and for lithium-ion battery solid electrolytes because of its high hydrogen content and high lithium-ion conductivity, respectively. The practical hydrogen storage…
Magnetic topological materials and their physical signatures are a focus of current research. Here, by first-principles calculations and symmetry analysis, we reveal topological semimetal states in an existing antiferromagnet ThMn2Si2.…
Density functional theory (DFT) calculations of defect levels in semiconductors based on approximate functionals are subject to considerable uncertainties, in particular due to inaccurate band gap energies. Testing previous correction…
Point defects in the binary group-IV monochalcogenide monolayers of SnS, SnSe, GeS, GeSe are investigated using density-functional-theory calculations. Several stable configurations are found for oxygen defects, however we give evidence…
High-density phase change memory (PCM) storage is proposed for materials with multiple intermediate resistance states, which have been observed in 1$T$-TaS$_2$ due to charge density wave (CDW) phase transitions. However, the metastability…
Describing Li-ion battery positive electrodes in terms of distinct transition metal or oxygen redox regimes can lead to confusion in understanding metal-ligand hybridisation, oxygen dimerisation, and degradation. There is a pressing need to…
Microstructure properties, phase transitions, and charge ordering in the LuFe2O4 materials have been extensively investigated by means of transmission electron microscopy (TEM). The (001) twins as a common defect frequently appear in the…
Charge density waves (CDWs), electronic crystals that form within a host solid, have long been speculated to melt into a spatially textured electronic liquid. Though they have not been previously detected, liquid CDWs may nonetheless be…
Structural phase transition studies employing low-temperature transmission electron microscopy, and low-temperature x-ray diffraction have been carried out on nearly stoichiometric ({\delta}=0.01) and off-stoichiometric ({\delta}=0.12)…
There is a growing compelling experimental evidence that a quantum complex matter scenario made of multiple electronic components, and competing quantum phases is needed to grab the key physics of high critical temperature (Tc)…
The discovery of ferroelectric HfO2 in thin films and more recently in bulk is an important breakthrough because of its silicon-compatibility and unexpectedly persistent polarization at low dimensions, but the origin of its ferroelectricity…
Control of impurity concentrations in semiconducting materials is essential to device technology. Because of their intrinsic confinement, the properties of two-dimensional semiconductors such as transition metal dichalcogenides (TMDs) are…